GENERAL INFO

Title: 000285701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -965.166168088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3580 -3.4287 3.8611 5.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3349 -96.9762 -114.4466 -16.6429 7.4721 3.7201

JOB |

Energies

Energy Value Units
SCF Done: -965.166148473 Eh
Zero-point correction 0.234713 Eh
Thermal correction to Energy 0.252176 Eh
Thermal correction to Enthalpy 0.253120 Eh
Thermal correction to Gibbs Free Energy 0.189051 Eh
Sum of electronic and zero-point Energies -964.931435 Eh
Sum of electronic and thermal Energies -964.913972 Eh
Sum of electronic and thermal Enthalpies -964.913028 Eh
Sum of electronic and thermal Free Energies -964.977098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6197 4.8901 -1.2038 5.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6744 -103.8767 -106.2666 19.3355 1.9347 7.7109

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